2-tert-butyl-6-[4-(trifluoromethyl)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 624120
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c1-17(2,3)16-22-8-12-9-24(10-14(12)23-16)15(25)11-4-6-13(7-5-11)18(19,20)21/h4-8H,9-10H2,1-3H3
• InChIKey: IDTQTXWQGQIEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-[4-(trifluoromethyl)benzoyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-[4-(trifluoromethyl)benzoyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-[4-(trifluoromethyl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0999417
• LogD (pH = 7.4): 4.0999775
• Log P: 4.0999775
• 摩尔折射率: 88.5396 cm^3
• 极化性: 32.28366 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2